[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate

C40H46O11 — CID 100915153

About [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate

[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate (PubChem CID 100915153) has the molecular formula C40H46O11 and a molecular weight of 702.80 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
• PubChem CID: 100915153
• Molecular Formula: C40H46O11
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.30
• IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
• SMILES: C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
• InChI: InChI=1S/C40H46O11/c1-22-28(43)21-40(38(5,6)47)32(22)34(45)36(51-37(46)27-16-12-9-13-17-27)39(7)30(48-24(3)41)20-29(23(2)33(39)35(40)49-25(4)42)50-31(44)19-18-26-14-10-8-11-15-26/h8-19,28-30,33-36,43,45,47H,2,20-21H2,1,3-7H3/b19-18+/t28-,29-,30-,33-,34+,35-,36-,39+,40-/m0/s1
• InChIKey: GDZQINLNZGAAJE-ZSJJPDHQSA-N
• XLogP: 4.50
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?

The IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate (CID 100915153) is [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?

The canonical SMILES for [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)C3=C(C)[C@@H](O)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.

What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?

The InChIKey is GDZQINLNZGAAJE-ZSJJPDHQSA-N. The full InChI is InChI=1S/C40H46O11/c1-22-28(43)21-40(38(5,6)47)32(22)34(45)36(51-37(46)27-16-12-9-13-17-27)39(7)30(48-24(3)41)20-29(23(2)33(39)35(40)49-25(4)42)50-31(44)19-18-26-14-10-8-11-15-26/h8-19,28-30,33-36,43,45,47H,2,20-21H2,1,3-7H3/b19-18+/t28-,29-,30-,33-,34+,35-,36-,39+,40-/m0/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate?

[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate has a molecular weight of 702.80 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate is sourced from PubChem (CID 100915153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).